Summary

IMPPAT Phytochemical identifier: IMPHY017498

Phytochemical name: Hexadecyl 3-methylbutanoate

Synonymous chemical names:
hexadecyl 3-methylbutanoate

External chemical identifiers:
CID:568511, SureChEMBL:SCHEMBL17891959

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCOC(=O)CC(C)C

InChI:
InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22)19-20(2)3/h20H,4-19H2,1-3H3

InChIKey:
QYRYSLYGHFUKQV-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCOC=O)CCC)C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.248

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Chemical structure download